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- ChemComp-L4L: [(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S})-2-acetamido-3-oxidany... -

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Basic information

EntryDatabase: PDB chemical components / ID: L4L
NameName: [(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S})-2-acetamido-3-oxidanylidene-pent-4-enoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate

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Chemical information

Composition
Formula: C13H21NO11S / Number of atoms: 47 / Formula weight: 399.371 / Formal charge: 0
Others

6z6y

Type: non-polymer / PDB classification: HETAIN / Three letter code: L4L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z6Y
History
Create componentJun 15, 2022
Initial releaseJul 20, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O)C(=O)C=C
OpenEye OEToolkits 2.0.7CC(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)C(=O)C=C

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)C(=O)C=C
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)C(=O)C=C

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InChI

InChI 1.06InChI=1S/C13H21NO11S/c1-3-8(17)7(14-6(2)16)5-23-13-11(19)12(25-26(20,21)22)10(18)9(4-15)24-13/h3,7,9-13,15,18-19H,1,4-5H2,2H3,(H,14,16)(H,20,21,22)/t7-,9+,10-,11+,12-,13+/m0/s1

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InChIKey

InChI 1.06XMURRHZYXOXPBZ-FJUAUIJYSA-N

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PDB entries

Showing all 1 items

PDB-6z6y:
Galectin-8 N-terminal domain in complex with a sulfatide mimicking a sphingolipid

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